[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

C19H16F2N2O7 — CID 35691422

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc2c(c1)OCO2)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H16F2N2O7/c20-19(21)30-13-4-2-12(3-5-13)23-16(24)9-27-17(25)8-22-18(26)11-1-6-14-15(7-11)29-10-28-14/h1-7,19H,8-10H2,(H,22,26)(H,23,24)
InChIKeySCBINYYQQKYXPL-UHFFFAOYSA-N
MW422.34 g/mol
LogP1.93
Rot. Bonds8

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 35691422) has the molecular formula C19H16F2N2O7 and a molecular weight of 422.34 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
PubChem CID35691422
Molecular FormulaC19H16F2N2O7
Molecular Weight422.34 g/mol
Exact Mass422.09
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc2c(c1)OCO2)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H16F2N2O7/c20-19(21)30-13-4-2-12(3-5-13)23-16(24)9-27-17(25)8-22-18(26)11-1-6-14-15(7-11)29-10-28-14/h1-7,19H,8-10H2,(H,22,26)(H,23,24)
InChIKeySCBINYYQQKYXPL-UHFFFAOYSA-N
XLogP1.93
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883658
[2-(4-nitroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 35652155
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2399479
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate
CID 29155297
[2-(3-methylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883533
[2-(cyclopropylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883585
N'-[4-(difluoromethoxy)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 43002109
[2-(3-methylbutylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883172
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574255
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2356453
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883662
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201386

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 35691422) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is O=C(COC(=O)CNC(=O)c1ccc2c(c1)OCO2)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The InChIKey is SCBINYYQQKYXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O7/c20-19(21)30-13-4-2-12(3-5-13)23-16(24)9-27-17(25)8-22-18(26)11-1-6-14-15(7-11)29-10-28-14/h1-7,19H,8-10H2,(H,22,26)(H,23,24).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 422.34 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 35691422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).